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PUBCHEM-ZINC05973633

MMsINC code: MMs03469241

Type: Ionized
Formula: C22H29N4O+
SMILES:   O=C(NCC[NH+](C)C)c1c2nc3c(cccc3)c(NCCCC)c2ccc1
InChI:   InChI=1/C22H28N4O/c1-4-5-13-23-20-16-9-6-7-12-19(16)25-21-17(20)10-8-11-18(21)22(27)24-14-15-26(2)3/h6-12H,4-5,13-15H2,1-3H3,(H,23,25)(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -4.68039  SlogP: 2.4743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294202  Sterimol/B1: 3.2851  Sterimol/B2: 3.65631  Sterimol/B3: 4.93571
  Sterimol/B4: 7.42956  Sterimol/L: 20.428 
 
 Surface and Volume Properties
  Accessible surface: 685.078  Positive charged surface: 512.038  Negative charged surface: 163.049  Volume: 386.125
  Hydrophobic surface: 536.69  Hydrophilic surface: 148.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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MMs03469240
PUBCHEM-ZINC05973633